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PUBCHEM-ZINC06116147

 MMsINC code: MMs03545032
Type: Neutral
Formula: C9H7N3O2S
SMILES:   S(C1N=NC(=O)NC1=O)c1ccccc1
InChI:   InChI=1/C9H7N3O2S/c13-7-8(11-12-9(14)10-7)15-6-4-2-1-3-5-6/h1-5,8H,(H,10,13,14)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.24 g/mol  logS: -3.09111  SlogP: 1.8068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109974  Sterimol/B1: 3.08866  Sterimol/B2: 3.39037  Sterimol/B3: 3.68723
  Sterimol/B4: 4.43196  Sterimol/L: 11.3037 
 
 Surface and Volume Properties
  Accessible surface: 391.319  Positive charged surface: 180.888  Negative charged surface: 210.431  Volume: 183
  Hydrophobic surface: 201.051  Hydrophilic surface: 190.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.